2-(2,2-difluoro-1,3-benzodioxol-4-yl)-N-pyridin-3-yl-1H-benzimidazole-4-carboxamide

C20H12F2N4O3 — CID 58279357

IUPAC2-(2,2-difluoro-1,3-benzodioxol-4-yl)-N-pyridin-3-yl-1H-benzimidazole-4-carboxamide
SMILESO=C(Nc1cccnc1)c1cccc2[nH]c(-c3cccc4c3OC(F)(F)O4)nc12
InChIInChI=1S/C20H12F2N4O3/c21-20(22)28-15-8-2-6-13(17(15)29-20)18-25-14-7-1-5-12(16(14)26-18)19(27)24-11-4-3-9-23-10-11/h1-10H,(H,24,27)(H,25,26)
InChIKeyMFSANNBGBPHNRJ-UHFFFAOYSA-N
MW394.34 g/mol
LogP4.20
Rot. Bonds3

About 2-(2,2-difluoro-1,3-benzodioxol-4-yl)-N-pyridin-3-yl-1H-benzimidazole-4-carboxamide

2-(2,2-difluoro-1,3-benzodioxol-4-yl)-N-pyridin-3-yl-1H-benzimidazole-4-carboxamide (PubChem CID 58279357) has the molecular formula C20H12F2N4O3 and a molecular weight of 394.34 g/mol. Its IUPAC name is 2-(2,2-difluoro-1,3-benzodioxol-4-yl)-N-pyridin-3-yl-1H-benzimidazole-4-carboxamide.

Molecular Properties

Compound Name2-(2,2-difluoro-1,3-benzodioxol-4-yl)-N-pyridin-3-yl-1H-benzimidazole-4-carboxamide
PubChem CID58279357
Molecular FormulaC20H12F2N4O3
Molecular Weight394.34 g/mol
Exact Mass394.09
IUPAC Name2-(2,2-difluoro-1,3-benzodioxol-4-yl)-N-pyridin-3-yl-1H-benzimidazole-4-carboxamide
SMILESO=C(Nc1cccnc1)c1cccc2[nH]c(-c3cccc4c3OC(F)(F)O4)nc12
InChIInChI=1S/C20H12F2N4O3/c21-20(22)28-15-8-2-6-13(17(15)29-20)18-25-14-7-1-5-12(16(14)26-18)19(27)24-11-4-3-9-23-10-11/h1-10H,(H,24,27)(H,25,26)
InChIKeyMFSANNBGBPHNRJ-UHFFFAOYSA-N
XLogP4.20
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.34
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2,2-difluoro-1,3-benzodioxol-4-yl)-N-pyridin-3-yl-1H-benzimidazole-4-carboxamide?
The IUPAC name of 2-(2,2-difluoro-1,3-benzodioxol-4-yl)-N-pyridin-3-yl-1H-benzimidazole-4-carboxamide (CID 58279357) is 2-(2,2-difluoro-1,3-benzodioxol-4-yl)-N-pyridin-3-yl-1H-benzimidazole-4-carboxamide.
What is the SMILES notation for 2-(2,2-difluoro-1,3-benzodioxol-4-yl)-N-pyridin-3-yl-1H-benzimidazole-4-carboxamide?
The canonical SMILES for 2-(2,2-difluoro-1,3-benzodioxol-4-yl)-N-pyridin-3-yl-1H-benzimidazole-4-carboxamide is O=C(Nc1cccnc1)c1cccc2[nH]c(-c3cccc4c3OC(F)(F)O4)nc12.
What is the InChIKey of 2-(2,2-difluoro-1,3-benzodioxol-4-yl)-N-pyridin-3-yl-1H-benzimidazole-4-carboxamide?
The InChIKey is MFSANNBGBPHNRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12F2N4O3/c21-20(22)28-15-8-2-6-13(17(15)29-20)18-25-14-7-1-5-12(16(14)26-18)19(27)24-11-4-3-9-23-10-11/h1-10H,(H,24,27)(H,25,26).
What are the key properties of 2-(2,2-difluoro-1,3-benzodioxol-4-yl)-N-pyridin-3-yl-1H-benzimidazole-4-carboxamide?
2-(2,2-difluoro-1,3-benzodioxol-4-yl)-N-pyridin-3-yl-1H-benzimidazole-4-carboxamide has a molecular weight of 394.34 g/mol, XLogP of 4.20, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-difluoro-1,3-benzodioxol-4-yl)-N-pyridin-3-yl-1H-benzimidazole-4-carboxamide is sourced from PubChem (CID 58279357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).